REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xuc_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.856 175.900 -0.073 0.000 1.272 104 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 104 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 105 N N 0.369 119.166 118.700 0.161 0.000 2.369 105 N HA 0.625 5.366 4.740 0.002 0.000 0.287 105 N C -1.487 174.005 175.510 -0.030 0.000 1.067 105 N CA -0.825 52.245 53.050 0.033 0.000 0.888 105 N CB 2.918 41.367 38.487 -0.064 0.000 1.616 105 N HN 0.829 nan 8.380 nan 0.000 0.482 106 V N -0.956 118.951 119.914 -0.013 0.000 2.834 106 V HA 0.652 4.774 4.120 0.002 0.000 0.313 106 V C -0.076 175.943 176.094 -0.126 0.000 1.060 106 V CA -0.842 61.390 62.300 -0.113 0.000 0.989 106 V CB 0.595 32.423 31.823 0.010 0.000 1.041 106 V HN 0.493 nan 8.190 nan 0.000 0.459 107 F N 1.863 121.821 119.950 0.013 0.000 2.563 107 F HA 0.380 4.909 4.527 0.002 0.000 0.363 107 F C -1.290 174.502 175.800 -0.013 0.000 1.123 107 F CA -0.888 57.107 58.000 -0.008 0.000 1.307 107 F CB -0.213 38.774 39.000 -0.022 0.000 1.115 107 F HN 0.414 nan 8.300 nan 0.000 0.592 108 P HA 0.011 nan 4.420 nan 0.000 0.269 108 P C 0.586 177.916 177.300 0.050 0.000 1.211 108 P CA -0.195 62.950 63.100 0.075 0.000 0.781 108 P CB 0.565 32.288 31.700 0.039 0.000 0.877 109 R N 0.419 120.928 120.500 0.016 0.000 2.075 109 R HA -0.043 4.299 4.340 0.002 0.000 0.232 109 R C 0.412 176.697 176.300 -0.026 0.000 1.126 109 R CA 1.490 57.591 56.100 0.000 0.000 0.963 109 R CB -0.237 30.059 30.300 -0.007 0.000 0.858 109 R HN 0.710 nan 8.270 nan 0.000 0.435 110 T N -1.736 112.788 114.554 -0.051 0.000 2.932 110 T HA 0.369 4.720 4.350 0.002 0.000 0.289 110 T C -0.573 174.063 174.700 -0.107 0.000 1.039 110 T CA -0.989 61.063 62.100 -0.081 0.000 1.024 110 T CB 1.794 70.601 68.868 -0.101 0.000 1.090 110 T HN -0.009 nan 8.240 nan 0.000 0.496 111 L N 2.808 123.955 121.223 -0.127 0.000 2.385 111 L HA 0.483 4.824 4.340 0.002 0.000 0.281 111 L C 0.144 176.896 176.870 -0.198 0.000 1.106 111 L CA 0.629 55.368 54.840 -0.168 0.000 0.856 111 L CB -0.956 41.002 42.059 -0.167 0.000 1.186 111 L HN 0.946 nan 8.230 nan 0.000 0.453 112 K N 2.607 122.878 120.400 -0.216 0.000 2.578 112 K HA 0.377 4.698 4.320 0.002 0.000 0.287 112 K C -1.630 174.897 176.600 -0.122 0.000 1.010 112 K CA -1.005 55.179 56.287 -0.172 0.000 0.889 112 K CB 0.468 32.811 32.500 -0.261 0.000 1.514 112 K HN 0.220 nan 8.250 nan 0.000 0.424 113 W N 1.564 123.018 121.300 0.256 0.000 2.238 113 W HA 0.147 4.808 4.660 0.002 0.000 0.321 113 W C 1.277 177.901 176.519 0.175 0.000 1.293 113 W CA -0.023 57.429 57.345 0.178 0.000 1.204 113 W CB 1.425 30.962 29.460 0.129 0.000 1.167 113 W HN 0.798 nan 8.180 nan 0.000 0.553 114 S N 1.195 117.085 115.700 0.316 0.000 2.593 114 S HA 0.063 4.534 4.470 0.002 0.000 0.217 114 S C 0.135 174.837 174.600 0.170 0.000 0.966 114 S CA -0.288 58.030 58.200 0.197 0.000 0.914 114 S CB -0.433 62.845 63.200 0.130 0.000 0.776 114 S HN 0.501 nan 8.310 nan 0.000 0.523 115 K N -0.381 120.134 120.400 0.192 0.000 2.375 115 K HA 0.521 4.842 4.320 0.002 0.000 0.249 115 K C 0.123 176.733 176.600 0.016 0.000 0.942 115 K CA -1.061 55.274 56.287 0.080 0.000 0.806 115 K CB 1.155 33.678 32.500 0.038 0.000 1.227 115 K HN -0.183 nan 8.250 nan 0.000 0.430 116 M N 0.815 120.387 119.600 -0.045 0.000 2.447 116 M HA 0.050 4.532 4.480 0.002 0.000 0.264 116 M C -0.183 175.959 176.300 -0.263 0.000 1.095 116 M CA 0.739 55.956 55.300 -0.139 0.000 1.125 116 M CB -0.976 31.571 32.600 -0.088 0.000 1.389 116 M HN 0.664 nan 8.290 nan 0.000 0.459 117 N N 1.622 120.196 118.700 -0.210 0.000 2.437 117 N HA 0.401 5.142 4.740 0.002 0.000 0.243 117 N C -1.014 174.309 175.510 -0.311 0.000 1.041 117 N CA -0.123 52.777 53.050 -0.250 0.000 0.940 117 N CB 1.036 39.428 38.487 -0.157 0.000 1.133 117 N HN 0.134 nan 8.380 nan 0.000 0.506 118 L N 1.458 122.411 121.223 -0.451 0.000 2.330 118 L HA 0.555 4.896 4.340 0.002 0.000 0.271 118 L C 0.542 177.228 176.870 -0.306 0.000 1.013 118 L CA -0.839 53.721 54.840 -0.467 0.000 0.816 118 L CB 1.917 43.591 42.059 -0.642 0.000 1.287 118 L HN 0.439 nan 8.230 nan 0.000 0.435 119 T N -1.583 112.810 114.554 -0.268 0.000 2.912 119 T HA 0.703 5.054 4.350 0.002 0.000 0.288 119 T C -0.881 173.727 174.700 -0.152 0.000 1.030 119 T CA -0.663 61.315 62.100 -0.204 0.000 1.020 119 T CB 1.792 70.546 68.868 -0.190 0.000 1.056 119 T HN 0.513 nan 8.240 nan 0.000 0.480 120 Y N -0.572 119.559 120.300 -0.282 0.000 2.581 120 Y HA 0.838 5.389 4.550 0.002 0.000 0.345 120 Y C -0.731 175.076 175.900 -0.155 0.000 1.036 120 Y CA -1.518 56.427 58.100 -0.257 0.000 1.042 120 Y CB 1.836 40.036 38.460 -0.433 0.000 1.289 120 Y HN 0.990 nan 8.280 nan 0.000 0.471 121 R N 3.199 123.726 120.500 0.045 0.000 2.564 121 R HA 0.577 4.918 4.340 0.002 0.000 0.284 121 R C -2.047 174.298 176.300 0.075 0.000 1.031 121 R CA -0.730 55.357 56.100 -0.022 0.000 0.904 121 R CB 1.504 31.790 30.300 -0.024 0.000 1.199 121 R HN 0.964 nan 8.270 nan 0.000 0.443 122 I N 5.824 126.436 120.570 0.070 0.000 2.281 122 I HA 0.088 4.259 4.170 0.002 0.000 0.293 122 I C 1.276 177.418 176.117 0.042 0.000 1.085 122 I CA -0.400 60.920 61.300 0.034 0.000 1.257 122 I CB 1.542 39.551 38.000 0.014 0.000 1.430 122 I HN 0.525 nan 8.210 nan 0.000 0.489 123 V N 5.565 125.516 119.914 0.062 0.000 2.358 123 V HA -0.170 3.951 4.120 0.002 0.000 0.246 123 V C 0.639 176.825 176.094 0.153 0.000 1.047 123 V CA 1.549 63.915 62.300 0.109 0.000 1.035 123 V CB -1.010 30.878 31.823 0.108 0.000 0.658 123 V HN 0.983 nan 8.190 nan 0.000 0.452 124 N N -2.384 116.395 118.700 0.132 0.000 2.972 124 N HA 0.419 5.160 4.740 0.002 0.000 0.262 124 N C -1.550 174.006 175.510 0.076 0.000 1.478 124 N CA -0.891 52.289 53.050 0.216 0.000 0.841 124 N CB 1.086 39.701 38.487 0.212 0.000 1.512 124 N HN 0.014 nan 8.380 nan 0.000 0.548 125 Y N -1.428 118.853 120.300 -0.033 0.000 2.499 125 Y HA 0.591 5.142 4.550 0.002 0.000 0.347 125 Y C 0.663 176.198 175.900 -0.610 0.000 0.987 125 Y CA -0.904 56.977 58.100 -0.365 0.000 1.044 125 Y CB 2.139 40.273 38.460 -0.543 0.000 1.245 125 Y HN 0.653 nan 8.280 nan 0.000 0.461 126 T N 2.476 116.387 114.554 -1.071 0.000 2.899 126 T HA 0.187 4.538 4.350 0.002 0.000 0.295 126 T C -1.811 172.704 174.700 -0.309 0.000 1.033 126 T CA -1.548 60.083 62.100 -0.781 0.000 1.084 126 T CB 0.721 69.015 68.868 -0.957 0.000 0.979 126 T HN 0.443 nan 8.240 nan 0.000 0.532 127 P HA 0.069 nan 4.420 nan 0.000 0.225 127 P C 0.807 178.076 177.300 -0.052 0.000 1.156 127 P CA 0.453 63.513 63.100 -0.066 0.000 0.787 127 P CB 0.182 31.868 31.700 -0.022 0.000 0.802 128 D N -1.034 119.340 120.400 -0.044 0.000 2.219 128 D HA -0.014 4.627 4.640 0.002 0.000 0.205 128 D C 0.907 177.196 176.300 -0.018 0.000 0.970 128 D CA 1.213 55.207 54.000 -0.009 0.000 0.851 128 D CB -0.025 40.807 40.800 0.054 0.000 0.943 128 D HN 0.263 nan 8.370 nan 0.000 0.488 129 M N -0.775 118.793 119.600 -0.054 0.000 2.619 129 M HA 0.197 4.679 4.480 0.002 0.000 0.297 129 M C 0.029 176.306 176.300 -0.039 0.000 1.229 129 M CA -0.749 54.527 55.300 -0.040 0.000 0.860 129 M CB 2.679 35.248 32.600 -0.050 0.000 1.741 129 M HN -0.261 nan 8.290 nan 0.000 0.462 130 T N -3.110 111.443 114.554 -0.002 0.000 2.813 130 T HA 0.199 4.550 4.350 0.002 0.000 0.297 130 T C 0.946 175.681 174.700 0.058 0.000 1.036 130 T CA -0.134 61.992 62.100 0.042 0.000 1.044 130 T CB 0.448 69.342 68.868 0.042 0.000 0.993 130 T HN 0.672 nan 8.240 nan 0.000 0.535 131 H N 0.468 119.473 119.070 -0.109 0.000 2.352 131 H HA -0.111 4.446 4.556 0.002 0.000 0.299 131 H C 2.590 177.947 175.328 0.049 0.000 1.097 131 H CA 1.741 57.697 56.048 -0.154 0.000 1.311 131 H CB -0.223 29.280 29.762 -0.431 0.000 1.377 131 H HN 0.736 nan 8.280 nan 0.000 0.504 132 S N 0.468 116.255 115.700 0.144 0.000 2.370 132 S HA -0.168 4.303 4.470 0.002 0.000 0.226 132 S C 1.958 176.606 174.600 0.079 0.000 1.033 132 S CA 1.353 59.617 58.200 0.107 0.000 1.011 132 S CB -0.058 63.179 63.200 0.062 0.000 0.852 132 S HN 0.462 nan 8.310 nan 0.000 0.457 133 E N -0.039 120.188 120.200 0.045 0.000 2.077 133 E HA -0.090 4.262 4.350 0.002 0.000 0.193 133 E C 2.165 178.734 176.600 -0.052 0.000 0.989 133 E CA 1.406 57.807 56.400 0.000 0.000 0.800 133 E CB -0.191 29.503 29.700 -0.009 0.000 0.746 133 E HN 0.398 nan 8.360 nan 0.000 0.452 134 V N 1.459 121.344 119.914 -0.049 0.000 2.358 134 V HA -0.243 3.879 4.120 0.002 0.000 0.246 134 V C 1.975 177.946 176.094 -0.206 0.000 1.047 134 V CA 1.886 64.048 62.300 -0.230 0.000 1.035 134 V CB -0.434 31.333 31.823 -0.093 0.000 0.658 134 V HN 0.218 nan 8.190 nan 0.000 0.452 135 E N 0.015 120.285 120.200 0.115 0.000 2.077 135 E HA -0.262 4.089 4.350 0.002 0.000 0.193 135 E C 2.267 178.968 176.600 0.169 0.000 0.989 135 E CA 1.404 57.946 56.400 0.236 0.000 0.800 135 E CB -0.175 29.700 29.700 0.290 0.000 0.746 135 E HN 0.516 nan 8.360 nan 0.000 0.452 136 K N 0.760 121.211 120.400 0.084 0.000 2.057 136 K HA -0.143 4.178 4.320 0.002 0.000 0.207 136 K C 2.153 178.768 176.600 0.026 0.000 1.049 136 K CA 1.173 57.494 56.287 0.058 0.000 0.931 136 K CB -0.110 32.403 32.500 0.021 0.000 0.714 136 K HN 0.100 nan 8.250 nan 0.000 0.440 137 A N 0.709 123.495 122.820 -0.057 0.000 1.883 137 A HA -0.145 4.176 4.320 0.002 0.000 0.217 137 A C 1.903 179.537 177.584 0.082 0.000 1.186 137 A CA 1.425 53.429 52.037 -0.055 0.000 0.624 137 A CB -0.768 18.090 19.000 -0.236 0.000 0.822 137 A HN 0.344 nan 8.150 nan 0.000 0.444 138 F N 0.041 120.034 119.950 0.070 0.000 2.186 138 F HA -0.025 4.503 4.527 0.002 0.000 0.299 138 F C 2.190 178.062 175.800 0.120 0.000 1.090 138 F CA 1.205 59.243 58.000 0.065 0.000 1.307 138 F CB -0.642 38.411 39.000 0.090 0.000 1.019 138 F HN 0.240 nan 8.300 nan 0.000 0.489 139 K N 0.819 121.436 120.400 0.360 0.000 2.057 139 K HA -0.229 4.092 4.320 0.002 0.000 0.207 139 K C 2.279 179.027 176.600 0.247 0.000 1.049 139 K CA 1.577 58.059 56.287 0.324 0.000 0.931 139 K CB -0.148 32.514 32.500 0.270 0.000 0.714 139 K HN 0.133 nan 8.250 nan 0.000 0.440 140 K N -0.024 120.478 120.400 0.169 0.000 2.097 140 K HA -0.106 4.215 4.320 0.002 0.000 0.205 140 K C 1.932 178.675 176.600 0.239 0.000 1.050 140 K CA 1.138 57.481 56.287 0.092 0.000 0.938 140 K CB -0.132 32.261 32.500 -0.179 0.000 0.718 140 K HN 0.227 nan 8.250 nan 0.000 0.442 141 A N 0.455 123.469 122.820 0.323 0.000 1.902 141 A HA -0.118 4.204 4.320 0.002 0.000 0.217 141 A C 1.838 179.480 177.584 0.096 0.000 1.181 141 A CA 1.183 53.307 52.037 0.145 0.000 0.623 141 A CB -0.670 18.304 19.000 -0.043 0.000 0.818 141 A HN 0.332 nan 8.150 nan 0.000 0.443 142 F N -0.030 119.996 119.950 0.128 0.000 2.259 142 F HA -0.021 4.507 4.527 0.002 0.000 0.298 142 F C 2.178 178.010 175.800 0.053 0.000 1.088 142 F CA 1.557 59.450 58.000 -0.180 0.000 1.358 142 F CB -0.213 38.404 39.000 -0.638 0.000 1.040 142 F HN 0.191 nan 8.300 nan 0.000 0.505 143 K N 0.303 120.870 120.400 0.277 0.000 2.209 143 K HA -0.113 4.208 4.320 0.002 0.000 0.204 143 K C 1.969 178.668 176.600 0.165 0.000 1.048 143 K CA 0.860 57.289 56.287 0.236 0.000 0.940 143 K CB -0.138 32.466 32.500 0.173 0.000 0.729 143 K HN 0.089 nan 8.250 nan 0.000 0.451 144 V N 0.147 120.089 119.914 0.048 0.000 2.332 144 V HA -0.252 3.869 4.120 0.002 0.000 0.248 144 V C 1.563 177.553 176.094 -0.173 0.000 1.055 144 V CA 1.976 64.187 62.300 -0.148 0.000 1.038 144 V CB -0.472 31.064 31.823 -0.477 0.000 0.651 144 V HN 0.477 nan 8.190 nan 0.000 0.450 145 W N -0.008 121.421 121.300 0.215 0.000 2.539 145 W HA -0.036 4.625 4.660 0.002 0.000 0.281 145 W C 2.825 179.513 176.519 0.282 0.000 1.220 145 W CA 0.834 58.330 57.345 0.251 0.000 1.332 145 W CB -0.555 29.072 29.460 0.278 0.000 1.095 145 W HN 0.267 nan 8.180 nan 0.000 0.571 146 S N -0.317 115.716 115.700 0.556 0.000 2.423 146 S HA -0.174 4.297 4.470 0.002 0.000 0.231 146 S C 1.269 176.012 174.600 0.238 0.000 1.014 146 S CA 1.464 59.892 58.200 0.381 0.000 0.965 146 S CB -0.497 62.941 63.200 0.397 0.000 0.785 146 S HN 0.076 nan 8.310 nan 0.000 0.495 147 D N 1.516 122.046 120.400 0.217 0.000 2.264 147 D HA -0.015 4.626 4.640 0.002 0.000 0.208 147 D C 1.576 177.963 176.300 0.146 0.000 0.966 147 D CA 1.217 55.309 54.000 0.154 0.000 0.864 147 D CB 0.117 40.995 40.800 0.129 0.000 0.933 147 D HN 0.591 nan 8.370 nan 0.000 0.499 148 V N -2.676 117.349 119.914 0.185 0.000 3.159 148 V HA 0.379 4.500 4.120 0.002 0.000 0.333 148 V C 0.338 176.554 176.094 0.203 0.000 1.424 148 V CA 0.155 62.562 62.300 0.178 0.000 1.125 148 V CB 0.036 31.969 31.823 0.183 0.000 1.075 148 V HN 0.051 nan 8.190 nan 0.000 0.482 149 T N -3.518 111.153 114.554 0.195 0.000 2.681 149 T HA 0.636 4.988 4.350 0.002 0.000 0.296 149 T C -2.962 171.802 174.700 0.107 0.000 1.157 149 T CA -0.991 61.215 62.100 0.177 0.000 1.025 149 T CB 1.562 70.552 68.868 0.203 0.000 1.441 149 T HN -0.015 nan 8.240 nan 0.000 0.504 150 P HA 0.392 nan 4.420 nan 0.000 0.262 150 P C -0.048 177.215 177.300 -0.063 0.000 1.304 150 P CA -0.305 62.809 63.100 0.023 0.000 0.859 150 P CB -0.083 31.643 31.700 0.043 0.000 1.310 151 L N 0.537 121.683 121.223 -0.128 0.000 2.456 151 L HA 0.146 4.488 4.340 0.002 0.000 0.272 151 L C 0.620 177.249 176.870 -0.402 0.000 1.189 151 L CA 0.322 54.946 54.840 -0.359 0.000 0.846 151 L CB 0.097 41.843 42.059 -0.523 0.000 1.111 151 L HN -0.005 nan 8.230 nan 0.000 0.475 152 N N 2.400 120.761 118.700 -0.566 0.000 2.284 152 N HA 0.497 5.238 4.740 0.002 0.000 0.300 152 N C -1.300 173.797 175.510 -0.688 0.000 1.047 152 N CA -0.390 52.407 53.050 -0.422 0.000 0.821 152 N CB 2.083 40.433 38.487 -0.229 0.000 1.337 152 N HN 0.229 nan 8.380 nan 0.000 0.482 153 F N 0.411 120.282 119.950 -0.131 0.000 2.477 153 F HA 0.353 4.882 4.527 0.002 0.000 0.335 153 F C 0.445 176.173 175.800 -0.120 0.000 1.130 153 F CA -0.449 57.417 58.000 -0.224 0.000 0.948 153 F CB 1.775 40.520 39.000 -0.425 0.000 1.154 153 F HN 0.086 nan 8.300 nan 0.000 0.439 154 T N 3.490 118.022 114.554 -0.037 0.000 2.797 154 T HA 0.381 4.732 4.350 0.002 0.000 0.279 154 T C -0.238 174.228 174.700 -0.391 0.000 0.991 154 T CA -0.766 61.258 62.100 -0.127 0.000 0.979 154 T CB 1.431 70.222 68.868 -0.127 0.000 0.943 154 T HN 0.493 nan 8.240 nan 0.000 0.444 155 R N 3.275 123.450 120.500 -0.543 0.000 2.390 155 R HA 0.509 4.850 4.340 0.002 0.000 0.291 155 R C -0.973 175.042 176.300 -0.476 0.000 1.070 155 R CA -0.423 55.102 56.100 -0.958 0.000 1.014 155 R CB 0.347 30.168 30.300 -0.798 0.000 1.007 155 R HN 0.571 nan 8.270 nan 0.000 0.466 156 L N 3.800 124.749 121.223 -0.457 0.000 2.346 156 L HA 0.327 4.668 4.340 0.002 0.000 0.274 156 L C 0.220 176.969 176.870 -0.202 0.000 1.007 156 L CA -0.803 53.919 54.840 -0.195 0.000 0.818 156 L CB 1.960 43.936 42.059 -0.139 0.000 1.284 156 L HN 0.812 nan 8.230 nan 0.000 0.424 157 H N -0.369 118.673 119.070 -0.045 0.000 2.563 157 H HA 0.083 4.640 4.556 0.002 0.000 0.264 157 H C -0.771 174.577 175.328 0.033 0.000 0.957 157 H CA 0.167 56.224 56.048 0.015 0.000 1.173 157 H CB 0.279 30.057 29.762 0.027 0.000 1.420 157 H HN 0.709 nan 8.280 nan 0.000 0.551 158 D N -2.660 117.803 120.400 0.104 0.000 2.692 158 D HA 0.484 5.125 4.640 0.002 0.000 0.303 158 D C 0.396 176.719 176.300 0.039 0.000 1.278 158 D CA -0.436 53.608 54.000 0.074 0.000 0.852 158 D CB 0.785 41.633 40.800 0.080 0.000 1.375 158 D HN 0.194 nan 8.370 nan 0.000 0.453 159 G N -0.974 107.848 108.800 0.036 0.000 2.725 159 G HA2 -0.078 3.883 3.960 0.002 0.000 0.220 159 G HA3 -0.078 3.883 3.960 0.002 0.000 0.220 159 G C -0.804 174.107 174.900 0.018 0.000 1.357 159 G CA -0.390 44.723 45.100 0.022 0.000 0.866 159 G HN 0.777 nan 8.290 nan 0.000 0.548 160 I N 1.704 122.280 120.570 0.011 0.000 2.304 160 I HA 0.553 4.725 4.170 0.002 0.000 0.291 160 I C 0.963 177.074 176.117 -0.009 0.000 1.018 160 I CA -0.057 61.250 61.300 0.012 0.000 1.260 160 I CB 1.008 39.019 38.000 0.017 0.000 1.390 160 I HN 0.930 nan 8.210 nan 0.000 0.475 161 A N 4.998 127.811 122.820 -0.012 0.000 2.299 161 A HA 0.374 4.695 4.320 0.002 0.000 0.332 161 A C 0.674 178.231 177.584 -0.044 0.000 1.131 161 A CA -0.596 51.411 52.037 -0.050 0.000 0.844 161 A CB 0.773 19.734 19.000 -0.065 0.000 1.251 161 A HN 0.724 nan 8.150 nan 0.000 0.486 162 D N -0.034 120.292 120.400 -0.123 0.000 2.117 162 D HA -0.054 4.588 4.640 0.002 0.000 0.197 162 D C 0.191 176.449 176.300 -0.070 0.000 0.987 162 D CA 1.723 55.610 54.000 -0.188 0.000 0.829 162 D CB 0.039 40.493 40.800 -0.576 0.000 0.961 162 D HN 0.475 nan 8.370 nan 0.000 0.460 163 I N 1.919 122.451 120.570 -0.062 0.000 2.405 163 I HA 0.111 4.282 4.170 0.002 0.000 0.280 163 I C -0.250 175.916 176.117 0.083 0.000 1.027 163 I CA -0.400 60.927 61.300 0.045 0.000 1.161 163 I CB 1.220 39.219 38.000 -0.001 0.000 1.300 163 I HN -0.292 nan 8.210 nan 0.000 0.463 164 M N 7.080 126.752 119.600 0.118 0.000 2.120 164 M HA 0.447 4.929 4.480 0.002 0.000 0.354 164 M C -0.339 176.055 176.300 0.157 0.000 1.287 164 M CA -0.159 55.217 55.300 0.128 0.000 1.103 164 M CB 0.963 33.650 32.600 0.145 0.000 1.623 164 M HN 0.382 nan 8.290 nan 0.000 0.471 165 I N 3.021 123.653 120.570 0.104 0.000 2.377 165 I HA 0.431 4.603 4.170 0.002 0.000 0.293 165 I C 0.124 176.275 176.117 0.056 0.000 0.987 165 I CA -0.233 61.101 61.300 0.056 0.000 1.185 165 I CB 1.628 39.522 38.000 -0.177 0.000 1.341 165 I HN 0.760 nan 8.210 nan 0.000 0.455 166 S N 4.867 120.616 115.700 0.082 0.000 2.570 166 S HA 0.678 5.150 4.470 0.002 0.000 0.270 166 S C -1.113 173.443 174.600 -0.073 0.000 1.149 166 S CA -0.846 57.386 58.200 0.053 0.000 0.837 166 S CB 1.538 64.791 63.200 0.088 0.000 1.124 166 S HN 0.266 nan 8.310 nan 0.000 0.465 167 F N 0.687 120.672 119.950 0.058 0.000 2.458 167 F HA 0.840 5.368 4.527 0.002 0.000 0.336 167 F C 1.005 176.831 175.800 0.042 0.000 1.114 167 F CA 0.188 58.214 58.000 0.044 0.000 0.987 167 F CB 2.218 41.207 39.000 -0.018 0.000 1.130 167 F HN 1.125 nan 8.300 nan 0.000 0.458 168 G N 2.376 111.289 108.800 0.188 0.000 2.645 168 G HA2 0.724 4.685 3.960 0.002 0.000 0.292 168 G HA3 0.724 4.685 3.960 0.002 0.000 0.292 168 G C -1.749 173.268 174.900 0.196 0.000 1.415 168 G CA -0.857 44.332 45.100 0.149 0.000 0.785 168 G HN 0.758 nan 8.290 nan 0.000 0.483 169 I N -3.387 117.323 120.570 0.232 0.000 3.042 169 I HA 0.691 4.863 4.170 0.002 0.000 0.310 169 I C 0.401 176.722 176.117 0.339 0.000 1.117 169 I CA -1.114 60.355 61.300 0.282 0.000 1.003 169 I CB 2.324 40.435 38.000 0.184 0.000 1.228 169 I HN 0.580 nan 8.210 nan 0.000 0.443 170 K N 1.241 121.854 120.400 0.355 0.000 1.888 170 K HA -0.220 4.101 4.320 0.002 0.000 0.114 170 K C -0.133 176.658 176.600 0.318 0.000 1.252 170 K CA 1.433 57.894 56.287 0.289 0.000 0.446 170 K CB -1.346 31.262 32.500 0.181 0.000 0.566 170 K HN 0.810 nan 8.250 nan 0.000 0.937 171 E N 2.962 123.267 120.200 0.176 0.000 2.299 171 E HA 0.026 4.378 4.350 0.002 0.000 0.272 171 E C 0.897 177.561 176.600 0.107 0.000 1.043 171 E CA 0.321 56.761 56.400 0.067 0.000 0.895 171 E CB 0.076 29.781 29.700 0.009 0.000 1.011 171 E HN 0.616 nan 8.360 nan 0.000 0.432 172 H N 1.292 120.354 119.070 -0.014 0.000 3.007 172 H HA 0.310 4.867 4.556 0.002 0.000 0.251 172 H C 0.729 176.015 175.328 -0.070 0.000 1.188 172 H CA 0.102 56.135 56.048 -0.026 0.000 1.017 172 H CB 0.576 30.330 29.762 -0.014 0.000 1.805 172 H HN 0.648 nan 8.280 nan 0.000 0.659 173 G N 1.380 110.001 108.800 -0.299 0.000 2.148 173 G HA2 -0.181 3.781 3.960 0.002 0.000 0.157 173 G HA3 -0.181 3.781 3.960 0.002 0.000 0.157 173 G C -0.735 173.978 174.900 -0.312 0.000 1.012 173 G CA 0.036 44.993 45.100 -0.239 0.000 0.677 173 G HN 0.753 nan 8.290 nan 0.000 0.506 174 D N -1.876 118.271 120.400 -0.422 0.000 2.838 174 D HA 0.573 5.215 4.640 0.002 0.000 0.334 174 D C 0.092 176.122 176.300 -0.450 0.000 1.315 174 D CA -1.106 52.653 54.000 -0.402 0.000 0.917 174 D CB -0.191 40.590 40.800 -0.032 0.000 1.435 174 D HN -0.124 nan 8.370 nan 0.000 0.517 175 F N -1.031 118.752 119.950 -0.279 0.000 2.731 175 F HA 0.272 4.801 4.527 0.002 0.000 0.304 175 F C -0.139 175.173 175.800 -0.814 0.000 1.133 175 F CA -0.117 57.564 58.000 -0.531 0.000 1.380 175 F CB -0.252 38.370 39.000 -0.630 0.000 1.079 175 F HN 0.190 nan 8.300 nan 0.000 0.550 176 Y N 0.928 121.153 120.300 -0.124 0.000 2.562 176 Y HA 0.314 4.866 4.550 0.002 0.000 0.363 176 Y C -2.319 173.489 175.900 -0.154 0.000 0.991 176 Y CA -3.453 54.524 58.100 -0.205 0.000 1.121 176 Y CB -0.319 37.815 38.460 -0.544 0.000 1.159 176 Y HN -0.127 nan 8.280 nan 0.000 0.651 177 P HA -0.032 nan 4.420 nan 0.000 0.268 177 P C -0.180 177.208 177.300 0.146 0.000 1.205 177 P CA 0.255 63.381 63.100 0.043 0.000 0.771 177 P CB 1.023 32.746 31.700 0.037 0.000 0.858 178 F N 1.745 121.912 119.950 0.362 0.000 2.373 178 F HA 0.137 4.665 4.527 0.002 0.000 0.302 178 F C 1.588 177.481 175.800 0.155 0.000 1.247 178 F CA 0.240 58.377 58.000 0.228 0.000 1.169 178 F CB 0.011 39.097 39.000 0.144 0.000 1.309 178 F HN 0.327 nan 8.300 nan 0.000 0.537 179 D N -1.214 119.400 120.400 0.356 0.000 2.720 179 D HA 0.386 5.027 4.640 0.002 0.000 0.285 179 D C 0.548 176.930 176.300 0.137 0.000 1.359 179 D CA 0.182 54.302 54.000 0.201 0.000 0.818 179 D CB 0.003 40.901 40.800 0.165 0.000 1.108 179 D HN 0.777 nan 8.370 nan 0.000 0.474 180 G N 1.452 110.333 108.800 0.134 0.000 2.741 180 G HA2 -0.172 3.789 3.960 0.002 0.000 0.222 180 G HA3 -0.172 3.789 3.960 0.002 0.000 0.222 180 G C -2.651 172.274 174.900 0.041 0.000 1.364 180 G CA -0.616 44.531 45.100 0.079 0.000 0.866 180 G HN 0.274 nan 8.290 nan 0.000 0.555 181 P HA 0.367 nan 4.420 nan 0.000 0.266 181 P C 0.650 177.946 177.300 -0.007 0.000 1.195 181 P CA 1.900 64.991 63.100 -0.016 0.000 0.768 181 P CB 0.846 32.530 31.700 -0.027 0.000 0.838 182 S N 0.809 116.499 115.700 -0.017 0.000 3.918 182 S HA 0.031 4.502 4.470 0.002 0.000 0.653 182 S C 0.510 175.129 174.600 0.033 0.000 1.661 182 S CA 0.797 59.001 58.200 0.006 0.000 1.805 182 S CB -2.208 60.990 63.200 -0.004 0.000 0.331 182 S HN 1.417 nan 8.310 nan 0.000 1.611 183 G N 0.991 109.818 108.800 0.045 0.000 2.509 183 G HA2 -0.152 3.809 3.960 0.002 0.000 0.259 183 G HA3 -0.152 3.809 3.960 0.002 0.000 0.259 183 G C 0.145 175.079 174.900 0.057 0.000 1.169 183 G CA -0.024 45.111 45.100 0.058 0.000 0.953 183 G HN 1.828 nan 8.290 nan 0.000 0.563 184 L N 1.423 122.705 121.223 0.099 0.000 2.506 184 L HA 0.365 4.706 4.340 0.002 0.000 0.281 184 L C 1.910 178.785 176.870 0.009 0.000 1.228 184 L CA 0.842 55.760 54.840 0.130 0.000 0.850 184 L CB 0.390 42.643 42.059 0.323 0.000 1.110 184 L HN 0.744 nan 8.230 nan 0.000 0.496 185 L N 0.207 121.381 121.223 -0.081 0.000 2.854 185 L HA 0.762 5.103 4.340 0.002 0.000 0.249 185 L C 0.367 177.110 176.870 -0.210 0.000 1.091 185 L CA -0.031 54.657 54.840 -0.254 0.000 0.935 185 L CB 0.397 42.102 42.059 -0.590 0.000 1.367 185 L HN 0.604 nan 8.230 nan 0.000 0.524 186 A N -0.008 122.745 122.820 -0.111 0.000 2.567 186 A HA 0.716 5.037 4.320 0.002 0.000 0.291 186 A C -1.578 175.945 177.584 -0.101 0.000 1.048 186 A CA -0.237 51.661 52.037 -0.232 0.000 0.661 186 A CB 0.638 19.347 19.000 -0.485 0.000 1.288 186 A HN 0.488 nan 8.150 nan 0.000 0.424 187 H N -1.081 117.916 119.070 -0.122 0.000 3.003 187 H HA 0.854 5.412 4.556 0.002 0.000 0.327 187 H C -0.835 174.274 175.328 -0.365 0.000 1.353 187 H CA -0.544 55.357 56.048 -0.245 0.000 1.142 187 H CB 1.401 30.962 29.762 -0.335 0.000 1.864 187 H HN 1.832 nan 8.280 nan 0.000 0.529 188 A N 1.459 124.150 122.820 -0.215 0.000 2.549 188 A HA 0.590 4.911 4.320 0.002 0.000 0.297 188 A C -1.836 175.553 177.584 -0.324 0.000 1.061 188 A CA -0.753 51.179 52.037 -0.176 0.000 0.690 188 A CB 1.523 20.531 19.000 0.014 0.000 1.287 188 A HN 0.388 nan 8.150 nan 0.000 0.402 189 F N 2.161 122.065 119.950 -0.076 0.000 2.385 189 F HA 0.508 5.036 4.527 0.002 0.000 0.336 189 F C -1.600 174.190 175.800 -0.016 0.000 1.100 189 F CA -1.924 56.048 58.000 -0.048 0.000 1.116 189 F CB 1.080 40.142 39.000 0.103 0.000 1.166 189 F HN 0.333 nan 8.300 nan 0.000 0.511 190 P HA 0.118 nan 4.420 nan 0.000 0.273 190 P C -2.707 174.529 177.300 -0.106 0.000 1.250 190 P CA -1.479 61.612 63.100 -0.016 0.000 0.793 190 P CB -0.104 31.550 31.700 -0.077 0.000 1.011 191 P HA 0.194 nan 4.420 nan 0.000 0.263 191 P C 0.287 177.168 177.300 -0.700 0.000 1.175 191 P CA 1.218 63.758 63.100 -0.934 0.000 0.761 191 P CB -0.181 30.807 31.700 -1.187 0.000 0.794 192 G N 2.941 111.284 108.800 -0.761 0.000 2.313 192 G HA2 0.354 4.315 3.960 0.002 0.000 0.296 192 G HA3 0.354 4.315 3.960 0.002 0.000 0.296 192 G C -3.313 171.432 174.900 -0.258 0.000 1.356 192 G CA -0.826 44.022 45.100 -0.420 0.000 0.833 192 G HN 0.316 nan 8.290 nan 0.000 0.552 193 P HA 0.183 nan 4.420 nan 0.000 0.274 193 P C 0.600 177.766 177.300 -0.222 0.000 1.256 193 P CA 0.138 63.160 63.100 -0.131 0.000 0.795 193 P CB 0.808 32.436 31.700 -0.120 0.000 1.038 194 N N 0.187 118.815 118.700 -0.121 0.000 1.518 194 N HA -0.317 4.424 4.740 0.002 0.000 0.146 194 N C 1.391 176.834 175.510 -0.112 0.000 0.621 194 N CA 2.680 55.657 53.050 -0.122 0.000 1.108 194 N CB -1.897 36.485 38.487 -0.175 0.000 1.310 194 N HN 0.734 nan 8.380 nan 0.000 0.457 195 Y N 0.661 120.882 120.300 -0.131 0.000 2.616 195 Y HA 0.414 4.965 4.550 0.002 0.000 0.296 195 Y C 1.478 177.244 175.900 -0.223 0.000 1.154 195 Y CA 0.271 58.221 58.100 -0.250 0.000 1.325 195 Y CB -0.785 37.352 38.460 -0.539 0.000 1.007 195 Y HN 0.356 nan 8.280 nan 0.000 0.542 196 G N 0.584 109.242 108.800 -0.237 0.000 2.353 196 G HA2 0.343 4.305 3.960 0.002 0.000 0.239 196 G HA3 0.343 4.305 3.960 0.002 0.000 0.239 196 G C 1.076 176.129 174.900 0.255 0.000 1.295 196 G CA 0.258 45.346 45.100 -0.021 0.000 0.884 196 G HN 1.128 nan 8.290 nan 0.000 0.537 197 G N 2.153 111.165 108.800 0.353 0.000 2.253 197 G HA2 -0.273 3.688 3.960 0.002 0.000 0.251 197 G HA3 -0.273 3.688 3.960 0.002 0.000 0.251 197 G C 0.315 175.425 174.900 0.349 0.000 0.998 197 G CA 0.406 45.806 45.100 0.499 0.000 0.621 197 G HN 0.816 nan 8.290 nan 0.000 0.524 198 D N 1.261 121.845 120.400 0.306 0.000 2.423 198 D HA 0.557 5.198 4.640 0.002 0.000 0.238 198 D C 0.548 176.940 176.300 0.153 0.000 1.142 198 D CA 1.226 55.361 54.000 0.225 0.000 0.884 198 D CB 1.219 42.133 40.800 0.191 0.000 1.199 198 D HN 0.933 nan 8.370 nan 0.000 0.438 199 A N 2.446 125.329 122.820 0.104 0.000 2.330 199 A HA 0.503 4.825 4.320 0.002 0.000 0.313 199 A C -1.023 176.566 177.584 0.007 0.000 1.124 199 A CA -0.641 51.381 52.037 -0.024 0.000 0.774 199 A CB 0.696 19.764 19.000 0.113 0.000 1.198 199 A HN 0.680 nan 8.150 nan 0.000 0.465 200 H N 0.834 119.749 119.070 -0.258 0.000 2.489 200 H HA 0.558 5.115 4.556 0.002 0.000 0.343 200 H C -1.546 173.432 175.328 -0.583 0.000 1.086 200 H CA -0.472 55.423 56.048 -0.253 0.000 1.198 200 H CB 1.847 31.550 29.762 -0.098 0.000 1.490 200 H HN 0.593 nan 8.280 nan 0.000 0.504 201 F N 1.048 120.814 119.950 -0.307 0.000 2.482 201 F HA 0.098 4.627 4.527 0.002 0.000 0.331 201 F C 0.311 175.862 175.800 -0.417 0.000 1.115 201 F CA -0.991 56.701 58.000 -0.514 0.000 0.955 201 F CB 1.390 39.707 39.000 -1.140 0.000 1.136 201 F HN 0.514 nan 8.300 nan 0.000 0.452 202 D N 2.485 122.544 120.400 -0.568 0.000 2.346 202 D HA -0.021 4.620 4.640 0.002 0.000 0.260 202 D C 0.416 176.807 176.300 0.152 0.000 1.252 202 D CA 0.331 53.863 54.000 -0.779 0.000 0.895 202 D CB 0.593 40.717 40.800 -1.127 0.000 1.097 202 D HN 0.447 nan 8.370 nan 0.000 0.489 203 D N 2.442 122.970 120.400 0.213 0.000 2.324 203 D HA -0.040 4.601 4.640 0.002 0.000 0.235 203 D C 0.259 176.668 176.300 0.182 0.000 1.095 203 D CA 0.146 54.355 54.000 0.348 0.000 0.871 203 D CB 0.328 41.297 40.800 0.282 0.000 0.906 203 D HN 0.388 nan 8.370 nan 0.000 0.522 204 D N -0.133 120.319 120.400 0.086 0.000 2.349 204 D HA 0.014 4.655 4.640 0.002 0.000 0.214 204 D C 0.473 176.749 176.300 -0.041 0.000 1.063 204 D CA 0.219 54.237 54.000 0.029 0.000 0.847 204 D CB 0.684 41.504 40.800 0.033 0.000 0.933 204 D HN 0.176 nan 8.370 nan 0.000 0.513 205 E N 0.024 120.171 120.200 -0.089 0.000 2.267 205 E HA 0.303 4.655 4.350 0.002 0.000 0.258 205 E C -0.119 176.220 176.600 -0.435 0.000 1.074 205 E CA -0.199 56.018 56.400 -0.305 0.000 0.915 205 E CB 0.971 30.351 29.700 -0.534 0.000 1.186 205 E HN -0.208 nan 8.360 nan 0.000 0.439 206 T N 1.350 115.588 114.554 -0.527 0.000 2.756 206 T HA 0.336 4.688 4.350 0.002 0.000 0.290 206 T C -0.714 173.666 174.700 -0.533 0.000 0.985 206 T CA -0.461 61.399 62.100 -0.401 0.000 0.955 206 T CB 0.063 68.767 68.868 -0.273 0.000 0.930 206 T HN 0.188 nan 8.240 nan 0.000 0.451 207 W N 2.622 123.926 121.300 0.006 0.000 2.469 207 W HA 0.568 5.229 4.660 0.002 0.000 0.320 207 W C 0.773 177.276 176.519 -0.026 0.000 1.086 207 W CA -0.629 56.726 57.345 0.018 0.000 1.211 207 W CB 1.288 30.764 29.460 0.026 0.000 1.298 207 W HN 0.676 nan 8.180 nan 0.000 0.525 208 T N -2.153 112.526 114.554 0.208 0.000 2.812 208 T HA 0.433 4.785 4.350 0.002 0.000 0.294 208 T C 0.327 175.097 174.700 0.116 0.000 1.159 208 T CA -0.514 61.648 62.100 0.102 0.000 1.008 208 T CB 1.374 70.257 68.868 0.026 0.000 1.289 208 T HN 0.353 nan 8.240 nan 0.000 0.514 209 S N -0.668 115.076 115.700 0.074 0.000 2.554 209 S HA 0.375 4.846 4.470 0.002 0.000 0.226 209 S C 0.928 175.584 174.600 0.093 0.000 0.980 209 S CA 0.162 58.410 58.200 0.080 0.000 0.939 209 S CB -0.558 62.664 63.200 0.037 0.000 0.832 209 S HN 1.094 nan 8.310 nan 0.000 0.486 210 S N 1.853 117.596 115.700 0.073 0.000 3.012 210 S HA 0.541 5.012 4.470 0.002 0.000 0.254 210 S C 1.003 175.603 174.600 0.001 0.000 1.030 210 S CA 0.198 58.432 58.200 0.056 0.000 1.053 210 S CB 0.495 63.700 63.200 0.009 0.000 1.286 210 S HN 0.466 nan 8.310 nan 0.000 0.633 211 S N -0.437 115.183 115.700 -0.134 0.000 2.540 211 S HA 0.338 4.810 4.470 0.002 0.000 0.218 211 S C 0.224 174.596 174.600 -0.381 0.000 0.977 211 S CA -0.490 57.402 58.200 -0.514 0.000 0.918 211 S CB -0.289 62.624 63.200 -0.478 0.000 0.806 211 S HN 0.427 nan 8.310 nan 0.000 0.496 212 K N 2.028 122.304 120.400 -0.207 0.000 2.126 212 K HA 0.548 4.869 4.320 0.002 0.000 0.257 212 K C 1.389 177.857 176.600 -0.221 0.000 1.007 212 K CA 0.582 56.755 56.287 -0.190 0.000 0.928 212 K CB 0.281 32.702 32.500 -0.132 0.000 1.013 212 K HN 0.306 nan 8.250 nan 0.000 0.473 213 G N 1.307 109.928 108.800 -0.299 0.000 2.614 213 G HA2 -0.317 3.644 3.960 0.002 0.000 0.303 213 G HA3 -0.317 3.644 3.960 0.002 0.000 0.303 213 G C -0.727 173.838 174.900 -0.558 0.000 1.270 213 G CA 0.182 45.006 45.100 -0.460 0.000 0.988 213 G HN 0.540 nan 8.290 nan 0.000 0.551 214 Y N 1.238 121.301 120.300 -0.395 0.000 2.331 214 Y HA 0.408 4.959 4.550 0.002 0.000 0.338 214 Y C 0.856 176.758 175.900 0.003 0.000 0.976 214 Y CA -0.662 57.189 58.100 -0.416 0.000 1.137 214 Y CB 1.400 39.422 38.460 -0.730 0.000 1.172 214 Y HN 0.556 nan 8.280 nan 0.000 0.478 215 N N 4.169 123.094 118.700 0.375 0.000 2.416 215 N HA -0.065 4.676 4.740 0.002 0.000 0.265 215 N C 0.780 176.539 175.510 0.414 0.000 1.195 215 N CA 0.049 53.335 53.050 0.394 0.000 0.943 215 N CB 0.861 39.654 38.487 0.509 0.000 1.115 215 N HN 0.798 nan 8.380 nan 0.000 0.481 216 L N 6.696 128.128 121.223 0.348 0.000 2.012 216 L HA -0.146 4.195 4.340 0.002 0.000 0.210 216 L C 1.932 178.832 176.870 0.051 0.000 1.073 216 L CA 1.767 56.717 54.840 0.182 0.000 0.748 216 L CB -1.071 40.948 42.059 -0.066 0.000 0.891 216 L HN 0.676 nan 8.230 nan 0.000 0.431 217 F N -0.526 119.398 119.950 -0.044 0.000 2.095 217 F HA -0.264 4.264 4.527 0.002 0.000 0.298 217 F C 2.133 177.878 175.800 -0.093 0.000 1.104 217 F CA 2.054 59.990 58.000 -0.106 0.000 1.232 217 F CB -0.751 38.181 39.000 -0.112 0.000 0.987 217 F HN 0.178 nan 8.300 nan 0.000 0.475 218 L N 0.295 121.289 121.223 -0.381 0.000 2.017 218 L HA -0.132 4.209 4.340 0.002 0.000 0.208 218 L C 2.298 179.068 176.870 -0.167 0.000 1.073 218 L CA 1.796 56.383 54.840 -0.421 0.000 0.745 218 L CB -1.059 41.060 42.059 0.101 0.000 0.894 218 L HN 0.109 nan 8.230 nan 0.000 0.432 219 V N -0.035 119.933 119.914 0.091 0.000 2.427 219 V HA -0.255 3.867 4.120 0.002 0.000 0.248 219 V C 2.775 178.871 176.094 0.003 0.000 1.051 219 V CA 1.501 63.884 62.300 0.139 0.000 1.048 219 V CB -1.336 30.686 31.823 0.332 0.000 0.666 219 V HN 0.599 nan 8.190 nan 0.000 0.456 220 A N 0.119 122.872 122.820 -0.112 0.000 1.902 220 A HA -0.113 4.208 4.320 0.002 0.000 0.217 220 A C 2.452 179.530 177.584 -0.843 0.000 1.181 220 A CA 2.039 53.784 52.037 -0.487 0.000 0.623 220 A CB -0.803 17.971 19.000 -0.378 0.000 0.818 220 A HN 0.561 nan 8.150 nan 0.000 0.443 221 A N -0.832 121.641 122.820 -0.578 0.000 1.908 221 A HA -0.222 4.100 4.320 0.002 0.000 0.218 221 A C 2.014 179.620 177.584 0.036 0.000 1.181 221 A CA 2.211 54.035 52.037 -0.354 0.000 0.627 221 A CB -0.945 17.617 19.000 -0.730 0.000 0.818 221 A HN 0.810 nan 8.150 nan 0.000 0.445 222 H N -0.429 118.566 119.070 -0.124 0.000 2.293 222 H HA -0.107 4.450 4.556 0.002 0.000 0.300 222 H C 2.029 177.287 175.328 -0.117 0.000 1.082 222 H CA 1.915 57.947 56.048 -0.026 0.000 1.308 222 H CB 0.055 29.810 29.762 -0.011 0.000 1.375 222 H HN 0.367 nan 8.280 nan 0.000 0.495 223 E N 0.361 120.551 120.200 -0.017 0.000 2.118 223 E HA -0.182 4.169 4.350 0.002 0.000 0.195 223 E C 2.301 178.907 176.600 0.010 0.000 0.992 223 E CA 1.104 57.473 56.400 -0.051 0.000 0.804 223 E CB -0.538 29.004 29.700 -0.265 0.000 0.741 223 E HN 0.630 nan 8.360 nan 0.000 0.458 224 F N 0.424 120.315 119.950 -0.097 0.000 2.365 224 F HA -0.063 4.465 4.527 0.002 0.000 0.300 224 F C 2.389 177.978 175.800 -0.351 0.000 1.090 224 F CA 0.214 58.104 58.000 -0.184 0.000 1.408 224 F CB -0.202 38.622 39.000 -0.293 0.000 1.060 224 F HN 0.131 nan 8.300 nan 0.000 0.534 225 G N -0.220 108.451 108.800 -0.216 0.000 2.418 225 G HA2 -0.231 3.731 3.960 0.002 0.000 0.217 225 G HA3 -0.231 3.731 3.960 0.002 0.000 0.217 225 G C 1.328 175.999 174.900 -0.381 0.000 1.158 225 G CA 0.688 45.407 45.100 -0.635 0.000 0.771 225 G HN 0.314 nan 8.290 nan 0.000 0.545 226 H N 0.900 119.858 119.070 -0.187 0.000 2.357 226 H HA 0.014 4.571 4.556 0.002 0.000 0.301 226 H C 2.996 178.295 175.328 -0.049 0.000 1.082 226 H CA 1.340 57.298 56.048 -0.149 0.000 1.342 226 H CB -0.480 29.184 29.762 -0.165 0.000 1.389 226 H HN 0.272 nan 8.280 nan 0.000 0.511 227 S N 0.513 116.314 115.700 0.170 0.000 2.419 227 S HA -0.066 4.405 4.470 0.002 0.000 0.235 227 S C 2.169 176.989 174.600 0.365 0.000 1.019 227 S CA 0.695 59.056 58.200 0.268 0.000 0.982 227 S CB -0.104 63.276 63.200 0.299 0.000 0.789 227 S HN 0.291 nan 8.310 nan 0.000 0.490 228 L N -0.283 121.054 121.223 0.191 0.000 2.585 228 L HA 0.300 4.642 4.340 0.002 0.000 0.226 228 L C 1.640 178.634 176.870 0.207 0.000 1.113 228 L CA 0.454 55.468 54.840 0.289 0.000 0.876 228 L CB 0.099 42.190 42.059 0.053 0.000 1.072 228 L HN 0.489 nan 8.230 nan 0.000 0.468 229 G N -0.045 108.781 108.800 0.043 0.000 2.227 229 G HA2 -0.150 3.811 3.960 0.002 0.000 0.168 229 G HA3 -0.150 3.811 3.960 0.002 0.000 0.168 229 G C -0.019 174.855 174.900 -0.044 0.000 1.006 229 G CA -0.666 44.421 45.100 -0.022 0.000 0.684 229 G HN 0.074 nan 8.290 nan 0.000 0.489 230 L N 1.231 122.414 121.223 -0.065 0.000 2.312 230 L HA 0.575 4.916 4.340 0.002 0.000 0.281 230 L C 0.362 177.239 176.870 0.012 0.000 1.070 230 L CA -0.794 54.007 54.840 -0.065 0.000 0.805 230 L CB 1.295 43.270 42.059 -0.140 0.000 1.174 230 L HN 0.109 nan 8.230 nan 0.000 0.434 231 D N 0.077 120.484 120.400 0.012 0.000 2.560 231 D HA 0.239 4.880 4.640 0.002 0.000 0.277 231 D C -0.330 176.007 176.300 0.062 0.000 1.194 231 D CA -0.442 53.564 54.000 0.010 0.000 1.092 231 D CB 0.677 41.450 40.800 -0.045 0.000 1.169 231 D HN 0.405 nan 8.370 nan 0.000 0.607 232 H N -0.840 118.305 119.070 0.126 0.000 2.551 232 H HA 0.338 4.895 4.556 0.002 0.000 0.358 232 H C -0.117 175.259 175.328 0.081 0.000 1.151 232 H CA -0.318 55.792 56.048 0.102 0.000 1.374 232 H CB 1.124 30.933 29.762 0.077 0.000 1.473 232 H HN 0.016 nan 8.280 nan 0.000 0.574 233 S N 0.195 116.051 115.700 0.261 0.000 2.638 233 S HA 0.151 4.623 4.470 0.002 0.000 0.298 233 S C 0.808 175.562 174.600 0.256 0.000 1.111 233 S CA -0.999 57.330 58.200 0.214 0.000 1.027 233 S CB 0.958 64.284 63.200 0.210 0.000 1.064 233 S HN 0.829 nan 8.310 nan 0.000 0.525 234 K N 1.350 121.882 120.400 0.220 0.000 2.404 234 K HA 0.188 4.510 4.320 0.002 0.000 0.194 234 K C -0.042 176.725 176.600 0.278 0.000 1.023 234 K CA -0.150 56.293 56.287 0.260 0.000 1.094 234 K CB 0.031 32.624 32.500 0.156 0.000 0.841 234 K HN 0.432 nan 8.250 nan 0.000 0.523 235 D N 2.578 123.101 120.400 0.205 0.000 2.338 235 D HA 0.083 4.724 4.640 0.002 0.000 0.255 235 D C -1.724 174.507 176.300 -0.115 0.000 1.237 235 D CA -2.238 51.795 54.000 0.055 0.000 0.883 235 D CB 1.656 42.483 40.800 0.045 0.000 1.087 235 D HN -0.031 nan 8.370 nan 0.000 0.485 236 P HA -0.051 nan 4.420 nan 0.000 0.220 236 P C 0.996 177.842 177.300 -0.757 0.000 1.144 236 P CA 0.853 63.246 63.100 -1.177 0.000 0.800 236 P CB 0.317 31.611 31.700 -0.676 0.000 0.772 237 G N -1.659 106.934 108.800 -0.346 0.000 3.088 237 G HA2 0.330 4.291 3.960 0.002 0.000 0.217 237 G HA3 0.330 4.291 3.960 0.002 0.000 0.217 237 G C 0.464 175.300 174.900 -0.107 0.000 1.159 237 G CA 0.202 45.176 45.100 -0.210 0.000 0.760 237 G HN 0.377 nan 8.290 nan 0.000 0.550 238 A N 0.112 122.912 122.820 -0.033 0.000 2.351 238 A HA 0.508 4.829 4.320 0.002 0.000 0.257 238 A C 1.379 179.047 177.584 0.140 0.000 1.087 238 A CA -0.460 51.617 52.037 0.067 0.000 0.798 238 A CB 0.663 19.743 19.000 0.133 0.000 1.033 238 A HN 0.370 nan 8.150 nan 0.000 0.488 239 L N 1.520 122.832 121.223 0.148 0.000 2.083 239 L HA -0.077 4.264 4.340 0.002 0.000 0.209 239 L C 1.642 178.723 176.870 0.352 0.000 1.083 239 L CA 1.898 56.872 54.840 0.224 0.000 0.752 239 L CB -0.381 41.806 42.059 0.215 0.000 0.899 239 L HN 0.647 nan 8.230 nan 0.000 0.433 240 M N -0.719 119.044 119.600 0.271 0.000 2.568 240 M HA 0.084 4.566 4.480 0.002 0.000 0.226 240 M C 0.208 176.733 176.300 0.375 0.000 1.148 240 M CA -0.426 55.006 55.300 0.219 0.000 1.007 240 M CB -1.504 31.151 32.600 0.092 0.000 1.651 240 M HN 0.120 nan 8.290 nan 0.000 0.488 241 F N 4.224 124.283 119.950 0.183 0.000 2.553 241 F HA 0.137 4.666 4.527 0.002 0.000 0.356 241 F C -1.201 174.596 175.800 -0.006 0.000 1.142 241 F CA -1.609 56.435 58.000 0.074 0.000 1.322 241 F CB 0.559 39.579 39.000 0.034 0.000 1.126 241 F HN 0.022 nan 8.300 nan 0.000 0.599 242 P HA -0.067 nan 4.420 nan 0.000 0.226 242 P C -0.025 176.986 177.300 -0.482 0.000 1.153 242 P CA 1.431 63.991 63.100 -0.900 0.000 0.777 242 P CB 0.203 31.339 31.700 -0.940 0.000 0.794 243 I N -0.416 119.935 120.570 -0.364 0.000 2.362 243 I HA 0.196 4.367 4.170 0.002 0.000 0.289 243 I C 0.160 176.389 176.117 0.187 0.000 0.994 243 I CA -1.470 59.821 61.300 -0.015 0.000 1.158 243 I CB 0.984 39.027 38.000 0.070 0.000 1.315 243 I HN -0.217 nan 8.210 nan 0.000 0.451 244 Y N 5.991 126.314 120.300 0.038 0.000 2.804 244 Y HA -0.037 4.515 4.550 0.002 0.000 0.338 244 Y C 0.111 176.107 175.900 0.161 0.000 1.252 244 Y CA 0.748 58.907 58.100 0.099 0.000 1.576 244 Y CB 0.276 38.837 38.460 0.169 0.000 1.223 244 Y HN 0.508 nan 8.280 nan 0.000 0.536 245 T N 7.508 121.935 114.554 -0.212 0.000 3.418 245 T HA 0.050 4.401 4.350 0.002 0.000 0.315 245 T C -1.174 173.385 174.700 -0.234 0.000 1.447 245 T CA -0.440 61.581 62.100 -0.132 0.000 1.641 245 T CB -0.728 68.126 68.868 -0.024 0.000 0.904 245 T HN 0.529 nan 8.240 nan 0.000 0.640 246 Y N 2.932 122.936 120.300 -0.493 0.000 2.650 246 Y HA 0.125 4.677 4.550 0.002 0.000 0.331 246 Y C 1.845 177.670 175.900 -0.124 0.000 1.165 246 Y CA 0.558 58.475 58.100 -0.306 0.000 1.473 246 Y CB 0.810 39.158 38.460 -0.187 0.000 1.224 246 Y HN 0.568 nan 8.280 nan 0.000 0.533 247 T N 1.138 115.496 114.554 -0.326 0.000 3.054 247 T HA 0.187 4.538 4.350 0.002 0.000 0.259 247 T C 1.524 176.145 174.700 -0.132 0.000 1.092 247 T CA 0.579 62.566 62.100 -0.189 0.000 1.121 247 T CB -0.295 68.450 68.868 -0.204 0.000 0.912 247 T HN 1.336 nan 8.240 nan 0.000 0.489 248 G N 1.325 109.936 108.800 -0.316 0.000 2.175 248 G HA2 -0.208 3.753 3.960 0.002 0.000 0.244 248 G HA3 -0.208 3.753 3.960 0.002 0.000 0.244 248 G C 0.096 174.975 174.900 -0.034 0.000 0.982 248 G CA -0.040 45.080 45.100 0.034 0.000 0.641 248 G HN 0.581 nan 8.290 nan 0.000 0.527 249 K N 1.113 121.430 120.400 -0.137 0.000 2.258 249 K HA 0.419 4.740 4.320 0.002 0.000 0.264 249 K C 1.813 178.403 176.600 -0.016 0.000 1.007 249 K CA 0.465 56.715 56.287 -0.062 0.000 0.941 249 K CB 1.161 33.611 32.500 -0.084 0.000 0.966 249 K HN 0.468 nan 8.250 nan 0.000 0.480 250 S N 0.301 116.024 115.700 0.038 0.000 2.489 250 S HA -0.090 4.381 4.470 0.002 0.000 0.228 250 S C 0.560 175.235 174.600 0.125 0.000 0.995 250 S CA 0.457 58.701 58.200 0.075 0.000 0.934 250 S CB -0.231 63.009 63.200 0.066 0.000 0.771 250 S HN 0.710 nan 8.310 nan 0.000 0.522 251 H N -0.195 118.878 119.070 0.005 0.000 2.600 251 H HA 0.582 5.139 4.556 0.002 0.000 0.357 251 H C -1.446 173.911 175.328 0.049 0.000 1.106 251 H CA -1.473 54.590 56.048 0.026 0.000 1.193 251 H CB 1.145 30.908 29.762 0.001 0.000 1.594 251 H HN 0.171 nan 8.280 nan 0.000 0.526 252 F N 5.874 125.444 119.950 -0.632 0.000 2.408 252 F HA 0.451 4.980 4.527 0.002 0.000 0.344 252 F C -0.996 174.419 175.800 -0.641 0.000 1.112 252 F CA -0.705 57.032 58.000 -0.439 0.000 1.096 252 F CB 0.732 39.686 39.000 -0.078 0.000 1.129 252 F HN 0.605 nan 8.300 nan 0.000 0.486 253 M N 8.132 127.056 119.600 -1.126 0.000 2.213 253 M HA 0.350 4.831 4.480 0.002 0.000 0.286 253 M C -1.877 173.884 176.300 -0.898 0.000 1.008 253 M CA -1.229 53.660 55.300 -0.685 0.000 0.937 253 M CB 1.356 33.763 32.600 -0.322 0.000 1.600 253 M HN 0.684 nan 8.290 nan 0.000 0.450 254 L N 8.104 129.041 121.223 -0.477 0.000 2.534 254 L HA 0.331 4.673 4.340 0.002 0.000 0.271 254 L C -2.249 174.491 176.870 -0.218 0.000 1.178 254 L CA -0.469 54.199 54.840 -0.288 0.000 0.907 254 L CB 0.040 42.046 42.059 -0.089 0.000 1.164 254 L HN 0.476 nan 8.230 nan 0.000 0.482 255 P HA 0.021 nan 4.420 nan 0.000 0.267 255 P C 0.050 177.328 177.300 -0.036 0.000 1.200 255 P CA -0.007 63.024 63.100 -0.115 0.000 0.772 255 P CB 0.580 32.226 31.700 -0.089 0.000 0.855 256 D N 1.113 121.499 120.400 -0.023 0.000 2.149 256 D HA -0.225 4.416 4.640 0.002 0.000 0.198 256 D C 1.383 177.709 176.300 0.044 0.000 0.990 256 D CA 1.528 55.536 54.000 0.013 0.000 0.839 256 D CB -0.301 40.504 40.800 0.007 0.000 0.948 256 D HN 0.437 nan 8.370 nan 0.000 0.460 257 D N -0.345 120.080 120.400 0.043 0.000 2.123 257 D HA -0.164 4.477 4.640 0.002 0.000 0.196 257 D C 1.418 177.785 176.300 0.112 0.000 0.992 257 D CA 1.374 55.416 54.000 0.070 0.000 0.833 257 D CB -0.058 40.783 40.800 0.068 0.000 0.954 257 D HN 0.240 nan 8.370 nan 0.000 0.455 258 D N -0.390 120.089 120.400 0.132 0.000 2.149 258 D HA -0.094 4.547 4.640 0.002 0.000 0.201 258 D C 2.300 178.762 176.300 0.270 0.000 0.972 258 D CA 0.507 54.647 54.000 0.233 0.000 0.835 258 D CB 0.012 40.953 40.800 0.236 0.000 0.966 258 D HN 0.200 nan 8.370 nan 0.000 0.476 259 V N 1.752 121.769 119.914 0.172 0.000 2.295 259 V HA -0.231 3.890 4.120 0.002 0.000 0.246 259 V C 2.569 178.764 176.094 0.169 0.000 1.049 259 V CA 1.474 63.879 62.300 0.174 0.000 1.024 259 V CB -0.413 31.472 31.823 0.103 0.000 0.648 259 V HN 0.118 nan 8.190 nan 0.000 0.447 260 Q N 0.254 120.129 119.800 0.125 0.000 2.124 260 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 260 Q C 2.387 178.454 176.000 0.112 0.000 0.977 260 Q CA 1.889 57.754 55.803 0.103 0.000 0.850 260 Q CB -0.949 27.834 28.738 0.075 0.000 0.901 260 Q HN 0.684 nan 8.270 nan 0.000 0.429 261 G N 0.851 109.731 108.800 0.133 0.000 2.414 261 G HA2 -0.229 3.732 3.960 0.002 0.000 0.215 261 G HA3 -0.229 3.732 3.960 0.002 0.000 0.215 261 G C 1.489 176.467 174.900 0.129 0.000 1.188 261 G CA 0.590 45.761 45.100 0.117 0.000 0.783 261 G HN 0.334 nan 8.290 nan 0.000 0.537 262 I N 0.654 121.357 120.570 0.222 0.000 2.394 262 I HA -0.076 4.096 4.170 0.002 0.000 0.251 262 I C 2.738 179.012 176.117 0.262 0.000 1.136 262 I CA 1.146 62.606 61.300 0.267 0.000 1.425 262 I CB -0.124 38.147 38.000 0.451 0.000 1.079 262 I HN 0.237 nan 8.210 nan 0.000 0.425 263 Q N -0.611 119.317 119.800 0.213 0.000 2.369 263 Q HA -0.103 4.238 4.340 0.002 0.000 0.206 263 Q C 2.222 178.279 176.000 0.094 0.000 0.963 263 Q CA 1.314 57.220 55.803 0.170 0.000 0.894 263 Q CB -0.195 28.630 28.738 0.146 0.000 0.965 263 Q HN 0.662 nan 8.270 nan 0.000 0.475 264 S N 0.040 115.776 115.700 0.061 0.000 2.453 264 S HA -0.039 4.432 4.470 0.002 0.000 0.231 264 S C 1.770 176.336 174.600 -0.056 0.000 1.005 264 S CA 0.583 58.789 58.200 0.011 0.000 0.949 264 S CB -0.093 63.113 63.200 0.010 0.000 0.774 264 S HN 0.281 nan 8.310 nan 0.000 0.510 265 L N -1.651 119.502 121.223 -0.116 0.000 2.286 265 L HA 0.278 4.619 4.340 0.002 0.000 0.203 265 L C 1.591 178.146 176.870 -0.524 0.000 1.068 265 L CA 0.738 55.348 54.840 -0.383 0.000 0.811 265 L CB -0.162 41.539 42.059 -0.596 0.000 0.989 265 L HN 0.270 nan 8.230 nan 0.000 0.467 266 Y N -0.266 120.074 120.300 0.066 0.000 2.500 266 Y HA 0.486 5.037 4.550 0.002 0.000 0.246 266 Y C 1.166 177.106 175.900 0.065 0.000 1.146 266 Y CA -0.024 58.117 58.100 0.070 0.000 1.230 266 Y CB 0.423 38.936 38.460 0.088 0.000 1.214 266 Y HN 0.134 nan 8.280 nan 0.000 0.526 267 G N 1.620 110.519 108.800 0.166 0.000 2.795 267 G HA2 -0.187 3.775 3.960 0.002 0.000 0.664 267 G HA3 -0.187 3.775 3.960 0.002 0.000 0.664 267 G C -2.158 172.834 174.900 0.153 0.000 1.381 267 G CA -0.397 44.781 45.100 0.129 0.000 0.853 267 G HN 0.035 nan 8.290 nan 0.000 0.545 268 P HA 0.243 nan 4.420 nan 0.000 0.245 268 P C 1.500 178.864 177.300 0.107 0.000 1.203 268 P CA 1.958 65.128 63.100 0.117 0.000 0.792 268 P CB 0.263 32.018 31.700 0.092 0.000 0.997 269 G N 1.349 110.206 108.800 0.094 0.000 2.569 269 G HA2 -0.252 3.710 3.960 0.002 0.000 0.259 269 G HA3 -0.252 3.710 3.960 0.002 0.000 0.259 269 G C -0.660 174.278 174.900 0.064 0.000 1.263 269 G CA 0.007 45.152 45.100 0.075 0.000 0.928 269 G HN 0.389 nan 8.290 nan 0.000 0.572 270 D N 1.105 121.539 120.400 0.056 0.000 2.401 270 D HA 0.217 4.858 4.640 0.002 0.000 0.254 270 D C 1.582 177.915 176.300 0.055 0.000 1.192 270 D CA 0.251 54.281 54.000 0.049 0.000 0.885 270 D CB 0.555 41.381 40.800 0.044 0.000 1.147 270 D HN 0.487 nan 8.370 nan 0.000 0.478 271 E N 2.139 122.369 120.200 0.050 0.000 2.482 271 E HA -0.026 4.326 4.350 0.002 0.000 0.196 271 E C 0.346 176.973 176.600 0.045 0.000 1.047 271 E CA 0.396 56.827 56.400 0.050 0.000 0.869 271 E CB 0.481 30.208 29.700 0.045 0.000 0.836 271 E HN 0.462 nan 8.360 nan 0.000 0.520 272 D N 0.000 120.425 120.400 0.041 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.022 54.000 0.037 0.000 0.868 272 D CB 0.000 40.818 40.800 0.030 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683